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Acellera / htmd

HTMD: Programming Environment for Molecular Discovery
https://software.acellera.com/docs/latest/htmd/index.html
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Install with Amber20? #1033

Closed khoroshyy closed 1 year ago

khoroshyy commented 1 year ago

Hi. Can I install HTMD with Amber20? Thanks. Petro.

stefdoerr commented 1 year ago

Is there any specific reason for this? Currently it installs with Amber22

khoroshyy commented 1 year ago

Is there any specific reason for this? Currently it installs with Amber22

HI, Ambertoolls 22 is fine, what I cannot figure out how to install Amber20 along with it. When I install Amber 20 separately, I would download Amber20 and Ambertoolls22 and run the installation script which will install comes system and needed software. My problem is that in this way, conda do not see ambertools installed and trying to install ambertools from condaforge. Thanks. Best regards. Petro.

stefdoerr commented 1 year ago

Ah, you mean AMBER20 as in the simulation software. I am not sure how to install it in the same env, I have never tried. But I don't see an issue with installing ambertools22 again inside the conda env. It's not used directly for the simulations as far as I know.

khoroshyy commented 1 year ago

OK. Thanks. I actually have not tried it.